mp-8234/BaTe3/harm

Harmonic properties

../../_images/fig_bandos_pr2096.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2136.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2096.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21917.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times3216.png

(a) Computation time